HMDB0031511
     RDKit          3D
Diacetone alcohol
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8810    0.0191    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.3697    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.5472   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.6349   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -0.0603   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.0013    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.8848   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.7866   -1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.1105   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.8077    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.9194    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.1836    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.4046   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.9737    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -0.6669    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -2.0364    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.3735   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036    0.2774   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.6437    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.2015   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END